4-Hydroxy-8-methyl-5-(3-methylbut-2-enyl)nona-3,7-dien-2-one

Details

• Internal ID: 9a8e9ed1-0319-4e36-a132-9f951bf9c714
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones
• IUPAC Name: 4-hydroxy-8-methyl-5-(3-methylbut-2-enyl)nona-3,7-dien-2-one
• SMILES (Canonical): CC(=CCC(CC=C(C)C)C(=CC(=O)C)O)C
• SMILES (Isomeric): CC(=CCC(CC=C(C)C)C(=CC(=O)C)O)C
• InChI: InChI=1S/C15H24O2/c1-11(2)6-8-14(9-7-12(3)4)15(17)10-13(5)16/h6-7,10,14,17H,8-9H2,1-5H3
• InChI Key: TVNMOCBBNOUQNC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.35
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.6628	66.28%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6335	63.35%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.9297	92.97%
OATP1B3 inhibitior	+	0.9508	95.08%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9228	92.28%
P-glycoprotein inhibitior	-	0.8871	88.71%
P-glycoprotein substrate	-	0.9594	95.94%
CYP3A4 substrate	-	0.6776	67.76%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	-	0.8688	86.88%
CYP3A4 inhibition	-	0.9374	93.74%
CYP2C9 inhibition	-	0.8093	80.93%
CYP2C19 inhibition	-	0.8048	80.48%
CYP2D6 inhibition	-	0.9142	91.42%
CYP1A2 inhibition	-	0.8878	88.78%
CYP2C8 inhibition	-	0.9872	98.72%
CYP inhibitory promiscuity	-	0.7270	72.70%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	+	0.6100	61.00%
Carcinogenicity (trinary)	Non-required	0.6600	66.00%
Eye corrosion	+	0.7723	77.23%
Eye irritation	+	0.8262	82.62%
Skin irritation	+	0.8213	82.13%
Skin corrosion	+	0.6851	68.51%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3969	39.69%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6643	66.43%
skin sensitisation	+	0.6815	68.15%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.8719	87.19%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.5576	55.76%
Acute Oral Toxicity (c)	III	0.7940	79.40%
Estrogen receptor binding	-	0.5231	52.31%
Androgen receptor binding	-	0.7515	75.15%
Thyroid receptor binding	-	0.7184	71.84%
Glucocorticoid receptor binding	-	0.7906	79.06%
Aromatase binding	-	0.6830	68.30%
PPAR gamma	+	0.5476	54.76%
Honey bee toxicity	-	0.8935	89.35%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.9200	92.00%
Fish aquatic toxicity	+	0.7257	72.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	86.21%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.85%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.49%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.01%	99.17%

Plants that contains it

• Harrisonia abyssinica

Cross-Links

• PubChem: 85186335
• LOTUS: LTS0264301
• wikiData: Q105265431